HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.423 | 10.466 | 15.326 | 85.93 | 87.98 | 69.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.466 | 10.506 | 14.811 | 84.68 | 89.82 | 69.65 | -730.095 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 7.352 | 10.329 | 14.909 | 93.92 | 90.93 | 110.41 | -85243.608 kJ/mol | 5.62% | Download CIF |
| UMA Best | P-1 (2) | 7.430 | 10.470 | 15.334 | 85.95 | 88.02 | 69.55 | -728.075 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.056 | 10.663 | 15.509 | 87.81 | 88.90 | 72.00 | -729.873 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.047 | 10.441 | 15.305 | 89.39 | 88.58 | 72.06 | -85243.488 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.057 | 10.523 | 15.853 | 87.63 | 88.31 | 72.20 | -727.970 eV | 1.92% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.